5-(1-phenoxyethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12798
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1nc(sc1C(Oc1ccccc1)C)N
• Canonical SMILES: Nc1nnc(s1)C(Oc1ccccc1)C
• InChI: InChI=1S/C10H11N3OS/c1-7(9-12-13-10(11)15-9)14-8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,13)
• InChIKey: OYNCXTKLAZBINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-phenoxyethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1-phenoxyethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-Phenoxy-ethyl)-[1,3,4]thiadiazol-2-yl-amine

Database IDs

• MDL Number: MFCD01874331
• PubChem SID: 160976105
• PubChem CID: 3135847

CALCULATED PROPERTIES

• Acid pKa: 14.083447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8123469
• LogD (pH = 7.4): 1.8123484
• Log P: 1.8123485
• Molar Refractivity: 60.4596 cm^3
• Polarizability: 22.352516 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false